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Description
Quantum ESPRESSO (QE) is
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an an integrated suite of codes for electronic structure calculations and materials modeling at the nanoscale, based on DFT, plane waves, and pseudopotentials. |
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QE is a hybrid MPI/OpenMP parallel application. It is recommended to use mpirun as the job starter for QE at HLRN. An MPI module providing the mpirun command needs to be loaded ahead of the QE module.
| QE version | QE modulefile | QE requirements |
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| 6.4.1 | qe/6.4.1 | impi/* (any version) |
Job Script Examples
For Intel Cascade Lake compute nodes – plain MPI case (no OpenMP threading) of a QE job using a total of 1152 CPU cores distributed over 12 nodes, 96 tasks each. Here 3 pools (nk=3) are created for k-point parallelization (384 tasks per k-point), 3D-FFT is performed using 8 task groups (48 tasks each, nt=8).
Codeblock linenumbers true #!/bin/bash #SBATCH -t 12:00:00 #SBATCH -p standard96 #SBATCH -N 12 #SBATCH --tasks-per-node 96 module load impi/2018.5 module load qe/6.4.1 export SLURM_CPU_BIND=none export OMP_NUM_THREADS=1 mpirun pw.x -nk 3 -nt 8 -i inputfile > outputfile
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